Title: Crystal structure solution of KMg(ND)(ND2): An ordered mixed amide/imide compound
Authors: NAPOLITANO EMILIODOLCI FRANCESCOCAMPESI RENATOPISTIDDA ClaudioHOELZEL MarkusMORETTO PietroENZO Stefano
Citation: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY vol. 39 no. 2 p. 868 - 876
Publisher: PERGAMON-ELSEVIER SCIENCE LTD
Publication Year: 2014
JRC N°: JRC86275
ISSN: 0360-3199
URI: http://www.sciencedirect.com/science/article/pii/S0360319913026463
http://publications.jrc.ec.europa.eu/repository/handle/JRC86275
DOI: 10.1016/j.ijhydene.2013.10.131
Type: Articles in periodicals and books
Abstract: An ordered mixed deuterated amide/imide potassiumemagnesium compound was synthesized with the intent of solving its structure using neutron diffraction technique with help of “ab-initio” methods. Obtained powder diffraction patterns were compatible with the orthorhombic P212121 space group, and lattice parameters a ¼ 9.8896(3) A; b ¼ 9.3496(3) A; c ¼ 3.6630(1) A, respectively. Assuming a density of 1.91 g/cm3 the investigation has allowed to locate the four constituting elements distributed in seven different sites into Wyckoff general positions 4(a), for a total of 28 atoms in the unit cell. This is the first example of crystal structure solution of amixed imide/amide compound appearing during the dehydrogenation process of a potassium containing amide based hydrogen storage material.
JRC Directorate:Energy, Transport and Climate

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